SCHEMBL2084858

SCHEMBL2084858

COC(=O)c1cc(C#N)ccc1CN(Cc1ncccc1C)Cc1ncccc1C

nearest known ligand 0.40

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ADORA2A P29274 3/20 0.40
ADORA1 P30542 2/20 0.40
KDM4E B2RXH2 3/20 0.37
ALDH1A1 P00352 3/20 0.37
HPGD P15428 2/20 0.37
CRHBP P24387 2/20 0.37
CRHR2 Q13324 2/20 0.37
POLB P06746 1/20 0.36
ELANE P08246 2/20 0.36
CYP1A2 P05177 1/20 0.35
CYP3A4 P08684 1/20 0.35
CYP2D6 P10635 1/20 0.35
MAPT P10636 1/20 0.35
MAPK1 P28482 1/20 0.35
CYP2C19 P33261 1/20 0.35
MRGPRX4 Q96LA9 1/20 0.35
ATM Q13315 1/20 0.35
KMT2A Q03164 1/20 0.35
HCRTR1 O43613 1/20 0.35
HCRTR2 O43614 1/20 0.35

Click a target to see other patent compounds predicted against it — the reverse direction, in place.

Similar compounds — the chemically nearest patent molecules

Nearest neighbours by Morgan-fingerprint cosine across the patent-compound collection, with each neighbour's top predicted target and the predicted targets it shares with this molecule.

Compoundsimilaritytop predictedshared targets
SCHEMBL2082555 0.95 MRGPRX4 (0.39) ADORA2AADORA1KDM4EALDH1A1HPGD
SCHEMBL2084345 0.93 ADORA2A (0.36) ADORA2AADORA1KDM4EALDH1A1HPGD
SCHEMBL4036473 0.89 KDM4E (0.41) ADORA2AADORA1KDM4EALDH1A1HPGD
SCHEMBL2085274 0.88 ATR (0.36) ADORA2AADORA1KDM4EALDH1A1HPGD
SCHEMBL2081315 0.83 CXCR4 (0.49) ADORA2AADORA1KDM4EALDH1A1HPGD
SCHEMBL2086082 0.82 LOXL2 (0.39) ADORA2AADORA1KDM4EALDH1A1HPGD
SCHEMBL2084418 0.81 KDM4E (0.35) ADORA2AADORA1KDM4EALDH1A1HPGD
SCHEMBL2084592 0.80 ADORA2A (0.37) ADORA2AADORA1ALDH1A1ELANEKMT2A
SCHEMBL2082232 0.79 CXCR4 (0.51)
SCHEMBL2085273 0.78 ADORA2A (0.37) ADORA2AADORA1KDM4EALDH1A1POLB

Similarity is cosine over the 2,048-bit Morgan fingerprint (≈ Tanimoto). Identical fingerprints score 1.00.

Patent provenance — the patents this molecule appears in, and who filed them

Claimed or disclosed in 8 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1613613-B1 CXCR4 CHEMOKINE RECEPTOR BINDING COMPOUNDS GENZYME CORP (US) 2021-06-02 EP disclosed
US-7863293-B2 CXCR4 chemokine receptor binding compounds GENZYME CORPORATION (US) 2011-01-04 US disclosed
EP-1613613-A4 CXCR4 CHEMOKINE RECEPTOR BINDING COMPOUNDS ANORMED INC (CA) 2009-03-25 EP disclosed
US-20080255197-A1 CXCR4 CHEMOKINE RECEPTOR BINDING COMPOUNDS ANORMED CORPORATION (CA) 2008-10-16 US disclosed
US-7291631-B2 CXCR4 chemokine receptor binding compounds GENZYME CORPORATION (US) 2007-11-06 US disclosed
EP-1613613-A2 CXCR4 CHEMOKINE RECEPTOR BINDING COMPOUNDS ANORMED INC. (CA) 2006-01-11 EP disclosed
WO-2004091518-A2 CXCR4 CHEMOKINE RECEPTOR BINDING COMPOUNDS ANORMED INC. (CA) 2004-10-28 WO disclosed
US-20040209921-A1 CXCR4 chemokine receptor binding comounds ANORMED CORPORATION (CA) 2004-10-21 US disclosed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (2 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.

PatentTitleText reads most aboutPredicted target · text-rank
US-20040209921-A1 CXCR4 chemokine receptor binding comounds CXCR4, CXCR1, CXCR3 ADORA2A 66/4885ADORA1 70/4885KDM4E 3901/4885
US-20080255197-A1 CXCR4 CHEMOKINE RECEPTOR BINDING COMPOUNDS CXCR4, CXCR1, CXCR3 ADORA2A 58/4885ADORA1 53/4885KDM4E 3210/4885

“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.